2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide

C32H27N3OS2 — CID 19316789

IUPAC2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
SMILESCc1ccc(NC(=S)Nc2cccc(SC(C(=O)Nc3ccc4ccccc4c3)c3ccccc3)c2)cc1
InChIInChI=1S/C32H27N3OS2/c1-22-14-17-26(18-15-22)34-32(37)35-27-12-7-13-29(21-27)38-30(24-9-3-2-4-10-24)31(36)33-28-19-16-23-8-5-6-11-25(23)20-28/h2-21,30H,1H3,(H,33,36)(H2,34,35,37)
InChIKeyQOKAYWILVSMACD-UHFFFAOYSA-N
MW533.72 g/mol
LogP8.43
Rot. Bonds7

About 2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide

2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide (PubChem CID 19316789) has the molecular formula C32H27N3OS2 and a molecular weight of 533.72 g/mol. Its IUPAC name is 2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide.

Molecular Properties

Compound Name2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
PubChem CID19316789
Molecular FormulaC32H27N3OS2
Molecular Weight533.72 g/mol
Exact Mass533.16
IUPAC Name2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
SMILESCc1ccc(NC(=S)Nc2cccc(SC(C(=O)Nc3ccc4ccccc4c3)c3ccccc3)c2)cc1
InChIInChI=1S/C32H27N3OS2/c1-22-14-17-26(18-15-22)34-32(37)35-27-12-7-13-29(21-27)38-30(24-9-3-2-4-10-24)31(36)33-28-19-16-23-8-5-6-11-25(23)20-28/h2-21,30H,1H3,(H,33,36)(H2,34,35,37)
InChIKeyQOKAYWILVSMACD-UHFFFAOYSA-N
XLogP8.43
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.72
LogP ≤ 58.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
CID 19317365
N-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19316794
N-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316509
N-(4-ethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316518
N-(3,5-dimethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316505
N-(1H-indol-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19318063
N-(2,3-dimethylphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316485
(E)-4-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896944
2-(3-acetamidophenyl)sulfanyl-N-(4-methoxyphenyl)-2-phenylacetamide
CID 18901188
2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
CID 21168898
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316537
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1H-indol-6-yl)-2-phenylacetamide
CID 19318279

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide?
The IUPAC name of 2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide (CID 19316789) is 2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide.
What is the SMILES notation for 2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide?
The canonical SMILES for 2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide is Cc1ccc(NC(=S)Nc2cccc(SC(C(=O)Nc3ccc4ccccc4c3)c3ccccc3)c2)cc1.
What is the InChIKey of 2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide?
The InChIKey is QOKAYWILVSMACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3OS2/c1-22-14-17-26(18-15-22)34-32(37)35-27-12-7-13-29(21-27)38-30(24-9-3-2-4-10-24)31(36)33-28-19-16-23-8-5-6-11-25(23)20-28/h2-21,30H,1H3,(H,33,36)(H2,34,35,37).
What are the key properties of 2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide?
2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide has a molecular weight of 533.72 g/mol, XLogP of 8.43, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide is sourced from PubChem (CID 19316789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).